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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy |
Cation | Neutral | Difference | Vertical | Difference | |||||||
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Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
Hartrees | -416.2670945 | -416.5719443 | 0.3048497 | 0.0000000 | 416.5719443 | ||||||
cm-1 | 714.8 | 610.7 | 104.1 | ||||||||
eV | -11327.204 | 0.089 | -11327.115 | -11335.499 | 0.076 | -11335.423 | 8.295 | 0.013 | 8.308 | 0.000 | 11335.499 |